Molecule card · MolClass #43039
24813835
24813835: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24813835Mitochondrial Fusion · compound_name
- MolClass ID
- 43039
- InChIKey
- QZHVBDWXAFJEPZ-NSIKDUERSA-N
- Canonical SMILES
- O=C5NC(=O)N(c1ccccc1)C(=O)C5(=CNC34(CN2CN(CN(C2)C3)C4))
- Standard InChI
- InChI=1S/C18H20N6O3/c25-15-14(16(26)24(17(27)20-15)13-4-2-1-3-5-13)6-19-18-7-21-10-22(8-18)12-23(9-18)11-21/h1-6,19H,7-12H2,(H,20,25,27)/b14-6-
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N[CH]C(=CNC34CN5CN(CN(C5)C3)C4)[CH]2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.211
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24813835